2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C21H20F3N5O2 — CID 118908142

IUPAC2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O2/c1-12-8-9-13(31-3)10-17(12)28-20-26-11-15(21(22,23)24)18(29-20)27-16-7-5-4-6-14(16)19(30)25-2/h4-11H,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyFZIRYLCNGMASPQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.66
Rot. Bonds6

About 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908142) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908142
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N5O2/c1-12-8-9-13(31-3)10-17(12)28-20-26-11-15(21(22,23)24)18(29-20)27-16-7-5-4-6-14(16)19(30)25-2/h4-11H,1-3H3,(H,25,30)(H2,26,27,28,29)
InChIKeyFZIRYLCNGMASPQ-UHFFFAOYSA-N
XLogP4.66
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908142) is 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FZIRYLCNGMASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-8-9-13(31-3)10-17(12)28-20-26-11-15(21(22,23)24)18(29-20)27-16-7-5-4-6-14(16)19(30)25-2/h4-11H,1-3H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 431.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).